X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZHE 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.630020%PEG 3350, 0.2M Li citracte pH4.6, VAPOR DIFFUSION, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.754.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.824α = 90
b = 58.824β = 90
c = 189.287γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVVeriMax2005-05-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
125093.70.0590.05914.610.7250322503237.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.0772.50.7670.7672.899.51881

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1ZHE2502376623766126494.020.219930.219930.217740.26166RANDOM42.747
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.790.390.79-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.712
r_dihedral_angle_4_deg21.703
r_dihedral_angle_3_deg18.699
r_dihedral_angle_1_deg6.907
r_scangle_it4.416
r_scbond_it2.963
r_mcangle_it2.09
r_angle_refined_deg1.703
r_mcbond_it1.288
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.712
r_dihedral_angle_4_deg21.703
r_dihedral_angle_3_deg18.699
r_dihedral_angle_1_deg6.907
r_scangle_it4.416
r_scbond_it2.963
r_mcangle_it2.09
r_angle_refined_deg1.703
r_mcbond_it1.288
r_nbtor_refined0.309
r_nbd_refined0.233
r_symmetry_vdw_refined0.209
r_xyhbond_nbd_refined0.199
r_symmetry_hbond_refined0.128
r_chiral_restr0.119
r_bond_refined_d0.021
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2051
Nucleic Acid Atoms
Solvent Atoms153
Heterogen Atoms

Software

Software
Software NamePurpose
CrystalCleardata collection
HKL-2000data reduction
PHASERphasing
REFMACrefinement
Omodel building
ARP/wARPmodel building
CrystalCleardata reduction
HKL-2000data scaling